data_5ML # _chem_comp.id 5ML _chem_comp.name "3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-22 _chem_comp.pdbx_modified_date 2015-10-30 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 436.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5ML _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5EAL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 5ML C4 C1 C 0 1 N N N -0.844 -3.812 3.967 3.814 3.692 1.138 C4 5ML 1 5ML C5 C2 C 0 1 Y N N -1.155 -5.003 7.541 0.837 1.804 0.014 C5 5ML 2 5ML C6 C3 C 0 1 Y N N -2.148 -5.715 8.238 0.652 0.424 0.119 C6 5ML 3 5ML N1 N1 N 0 1 N N N -1.474 -4.427 6.253 2.130 2.336 -0.009 N1 5ML 4 5ML C7 C4 C 0 1 N N N -4.622 -5.436 8.202 1.656 -1.713 -0.183 C7 5ML 5 5ML C8 C5 C 0 1 Y N N -5.835 -6.046 7.562 2.787 -2.642 0.024 C8 5ML 6 5ML N2 N2 N 0 1 N N N -3.428 -5.691 7.637 1.761 -0.427 0.208 N2 5ML 7 5ML C9 C6 C 0 1 Y N N -6.973 -5.248 7.426 3.964 -2.192 0.625 C9 5ML 8 5ML C10 C7 C 0 1 Y N N -8.102 -5.745 6.799 5.015 -3.065 0.815 C10 5ML 9 5ML C11 C8 C 0 1 Y N N -8.112 -7.047 6.319 4.904 -4.384 0.412 C11 5ML 10 5ML C12 C9 C 0 1 Y N N -7.005 -7.878 6.471 3.741 -4.837 -0.184 C12 5ML 11 5ML N3 N3 N 0 1 Y N N -0.871 -7.926 13.330 -4.501 -1.717 0.190 N3 5ML 12 5ML C13 C10 C 0 1 N N N -7.069 -9.333 6.067 3.629 -6.275 -0.620 C13 5ML 13 5ML C14 C11 C 0 1 Y N N -5.867 -7.356 7.081 2.680 -3.976 -0.375 C14 5ML 14 5ML C15 C12 C 0 1 Y N N -1.886 -6.114 9.554 -0.628 -0.101 0.136 C15 5ML 15 5ML O O1 O 0 1 N N N -4.719 -4.618 9.105 0.633 -2.107 -0.707 O 5ML 16 5ML C16 C13 C 0 1 Y N N -0.653 -5.873 10.168 -1.729 0.750 0.047 C16 5ML 17 5ML C19 C14 C 0 1 Y N N -0.368 -6.373 11.543 -3.103 0.190 0.065 C19 5ML 18 5ML C27 C15 C 0 1 Y N N 0.664 -5.834 12.295 -4.201 1.033 -0.023 C27 5ML 19 5ML C26 C16 C 0 1 Y N N 0.943 -6.319 13.590 -5.481 0.452 -0.002 C26 5ML 20 5ML C25 C17 C 0 1 Y N N 1.981 -5.812 14.414 -6.641 1.240 -0.087 C25 5ML 21 5ML C24 C18 C 0 1 Y N N 2.226 -6.362 15.644 -7.864 0.642 -0.063 C24 5ML 22 5ML C23 C19 C 0 1 Y N N 1.458 -7.425 16.108 -7.981 -0.742 0.045 C23 5ML 23 5ML C22 C20 C 0 1 Y N N 0.432 -7.930 15.354 -6.879 -1.536 0.130 C22 5ML 24 5ML C21 C21 C 0 1 Y N N 0.149 -7.386 14.074 -5.598 -0.957 0.108 C21 5ML 25 5ML C20 C22 C 0 1 Y N N -1.103 -7.409 12.130 -3.300 -1.196 0.172 C20 5ML 26 5ML C17 C23 C 0 1 Y N N 0.310 -5.174 9.447 -1.538 2.126 -0.058 C17 5ML 27 5ML C18 C24 C 0 1 Y N N 0.068 -4.740 8.158 -0.261 2.648 -0.075 C18 5ML 28 5ML C2 C25 C 0 1 N N N -2.531 -3.406 6.212 2.376 3.069 -1.259 C2 5ML 29 5ML C1 C26 C 0 1 N N N -3.006 -3.193 4.776 3.823 3.566 -1.279 C1 5ML 30 5ML C3 C27 C 0 1 N N N -0.358 -4.021 5.394 2.367 3.196 1.159 C3 5ML 31 5ML N N4 N 0 1 N N N -1.894 -2.792 3.917 4.060 4.426 -0.111 N 5ML 32 5ML C C28 C 0 1 N N N -2.351 -2.585 2.536 5.418 4.984 -0.135 C 5ML 33 5ML H1 H1 H 0 1 N N N -1.245 -4.761 3.580 3.984 4.354 1.988 H1 5ML 34 5ML H2 H2 H 0 1 N N N 0.002 -3.489 3.342 4.492 2.841 1.199 H2 5ML 35 5ML H3 H3 H 0 1 N N N -3.448 -5.891 6.657 2.603 -0.092 0.552 H3 5ML 36 5ML H4 H4 H 0 1 N N N -6.972 -4.239 7.812 4.051 -1.163 0.940 H4 5ML 37 5ML H5 H5 H 0 1 N N N -8.975 -5.120 6.683 5.926 -2.718 1.280 H5 5ML 38 5ML H6 H6 H 0 1 N N N -8.993 -7.422 5.819 5.732 -5.063 0.559 H6 5ML 39 5ML H7 H7 H 0 1 N N N -6.731 -9.440 5.026 3.227 -6.872 0.198 H7 5ML 40 5ML H8 H8 H 0 1 N N N -6.418 -9.926 6.727 2.965 -6.343 -1.481 H8 5ML 41 5ML H9 H9 H 0 1 N N N -8.105 -9.693 6.155 4.616 -6.650 -0.892 H9 5ML 42 5ML H10 H10 H 0 1 N N N -4.990 -7.978 7.184 1.772 -4.330 -0.841 H10 5ML 43 5ML H11 H11 H 0 1 N N N -2.659 -6.623 10.111 -0.774 -1.168 0.217 H11 5ML 44 5ML H12 H12 H 0 1 N N N 1.262 -5.033 11.885 -4.077 2.102 -0.105 H12 5ML 45 5ML H13 H13 H 0 1 N N N 2.583 -4.985 14.068 -6.563 2.314 -0.171 H13 5ML 46 5ML H14 H14 H 0 1 N N N 3.022 -5.967 16.259 -8.755 1.249 -0.129 H14 5ML 47 5ML H15 H15 H 0 1 N N N 1.673 -7.857 17.074 -8.962 -1.192 0.061 H15 5ML 48 5ML H16 H16 H 0 1 N N N -0.164 -8.746 15.735 -6.988 -2.607 0.213 H16 5ML 49 5ML H17 H17 H 0 1 N N N -1.924 -7.820 11.562 -2.441 -1.847 0.240 H17 5ML 50 5ML H18 H18 H 0 1 N N N 1.266 -4.966 9.904 -2.391 2.785 -0.127 H18 5ML 51 5ML H19 H19 H 0 1 N N N 0.831 -4.193 7.624 -0.116 3.715 -0.156 H19 5ML 52 5ML H20 H20 H 0 1 N N N -2.136 -2.459 6.608 2.206 2.408 -2.108 H20 5ML 53 5ML H21 H21 H 0 1 N N N -3.379 -3.737 6.830 1.698 3.921 -1.319 H21 5ML 54 5ML H22 H22 H 0 1 N N N -3.774 -2.406 4.763 4.501 2.713 -1.246 H22 5ML 55 5ML H23 H23 H 0 1 N N N -3.436 -4.131 4.395 4.000 4.135 -2.192 H23 5ML 56 5ML H24 H24 H 0 1 N N N 0.413 -4.806 5.404 2.191 2.626 2.071 H24 5ML 57 5ML H25 H25 H 0 1 N N N 0.070 -3.081 5.774 1.689 4.049 1.125 H25 5ML 58 5ML H27 H27 H 0 1 N N N -3.138 -1.817 2.521 6.145 4.176 -0.056 H27 5ML 59 5ML H28 H28 H 0 1 N N N -1.505 -2.255 1.915 5.574 5.522 -1.070 H28 5ML 60 5ML H29 H29 H 0 1 N N N -2.752 -3.528 2.137 5.545 5.670 0.703 H29 5ML 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 5ML C N SING N N 1 5ML N C4 SING N N 2 5ML N C1 SING N N 3 5ML C4 C3 SING N N 4 5ML C1 C2 SING N N 5 5ML C3 N1 SING N N 6 5ML C13 C12 SING N N 7 5ML C2 N1 SING N N 8 5ML N1 C5 SING N N 9 5ML C11 C12 DOUB Y N 10 5ML C11 C10 SING Y N 11 5ML C12 C14 SING Y N 12 5ML C10 C9 DOUB Y N 13 5ML C14 C8 DOUB Y N 14 5ML C9 C8 SING Y N 15 5ML C5 C18 DOUB Y N 16 5ML C5 C6 SING Y N 17 5ML C8 C7 SING N N 18 5ML N2 C7 SING N N 19 5ML N2 C6 SING N N 20 5ML C18 C17 SING Y N 21 5ML C7 O DOUB N N 22 5ML C6 C15 DOUB Y N 23 5ML C17 C16 DOUB Y N 24 5ML C15 C16 SING Y N 25 5ML C16 C19 SING N N 26 5ML C19 C20 DOUB Y N 27 5ML C19 C27 SING Y N 28 5ML C20 N3 SING Y N 29 5ML C27 C26 DOUB Y N 30 5ML N3 C21 DOUB Y N 31 5ML C26 C21 SING Y N 32 5ML C26 C25 SING Y N 33 5ML C21 C22 SING Y N 34 5ML C25 C24 DOUB Y N 35 5ML C22 C23 DOUB Y N 36 5ML C24 C23 SING Y N 37 5ML C4 H1 SING N N 38 5ML C4 H2 SING N N 39 5ML N2 H3 SING N N 40 5ML C9 H4 SING N N 41 5ML C10 H5 SING N N 42 5ML C11 H6 SING N N 43 5ML C13 H7 SING N N 44 5ML C13 H8 SING N N 45 5ML C13 H9 SING N N 46 5ML C14 H10 SING N N 47 5ML C15 H11 SING N N 48 5ML C27 H12 SING N N 49 5ML C25 H13 SING N N 50 5ML C24 H14 SING N N 51 5ML C23 H15 SING N N 52 5ML C22 H16 SING N N 53 5ML C20 H17 SING N N 54 5ML C17 H18 SING N N 55 5ML C18 H19 SING N N 56 5ML C2 H20 SING N N 57 5ML C2 H21 SING N N 58 5ML C1 H22 SING N N 59 5ML C1 H23 SING N N 60 5ML C3 H24 SING N N 61 5ML C3 H25 SING N N 62 5ML C H27 SING N N 63 5ML C H28 SING N N 64 5ML C H29 SING N N 65 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 5ML InChI InChI 1.03 "InChI=1S/C28H28N4O/c1-20-6-5-8-23(16-20)28(33)30-26-18-21(10-11-27(26)32-14-12-31(2)13-15-32)24-17-22-7-3-4-9-25(22)29-19-24/h3-11,16-19H,12-15H2,1-2H3,(H,30,33)" 5ML InChIKey InChI 1.03 SGTMEYAZQRHDJV-UHFFFAOYSA-N 5ML SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4" 5ML SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4" 5ML SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cc5ccccc5nc4" 5ML SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cc5ccccc5nc4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5ML "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5ML "Create component" 2015-10-22 RCSB 5ML "Initial release" 2015-11-04 RCSB #